N-[4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

C27H30F4N6O3S — CID 164608183

IUPACN-[4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3csc(N4CCOCC4)n3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C27H30F4N6O3S/c1-15-12-37(13-16(2)35(15)3)23-10-20(28)17(22-14-41-26(34-22)36-4-6-40-7-5-36)8-21(23)33-25(39)18-11-32-24(38)9-19(18)27(29,30)31/h8-11,14-16,18H,4-7,12-13H2,1-3H3,(H,33,39)/t15-,16+,18?
InChIKeyDATRYDDHWBWEHG-BYICEURKSA-N
MW594.64 g/mol
LogP3.97
Rot. Bonds5

About N-[4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

N-[4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164608183) has the molecular formula C27H30F4N6O3S and a molecular weight of 594.64 g/mol. Its IUPAC name is N-[4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164608183
Molecular FormulaC27H30F4N6O3S
Molecular Weight594.64 g/mol
Exact Mass594.20
IUPAC NameN-[4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3csc(N4CCOCC4)n3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C27H30F4N6O3S/c1-15-12-37(13-16(2)35(15)3)23-10-20(28)17(22-14-41-26(34-22)36-4-6-40-7-5-36)8-21(23)33-25(39)18-11-32-24(38)9-19(18)27(29,30)31/h8-11,14-16,18H,4-7,12-13H2,1-3H3,(H,33,39)/t15-,16+,18?
InChIKeyDATRYDDHWBWEHG-BYICEURKSA-N
XLogP3.97
TPSA90.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.64
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The IUPAC name of N-[4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164608183) is N-[4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3csc(N4CCOCC4)n3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is DATRYDDHWBWEHG-BYICEURKSA-N. The full InChI is InChI=1S/C27H30F4N6O3S/c1-15-12-37(13-16(2)35(15)3)23-10-20(28)17(22-14-41-26(34-22)36-4-6-40-7-5-36)8-21(23)33-25(39)18-11-32-24(38)9-19(18)27(29,30)31/h8-11,14-16,18H,4-7,12-13H2,1-3H3,(H,33,39)/t15-,16+,18?.
What are the key properties of N-[4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 594.64 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164608183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).